butaprost   Click here for help

GtoPdb Ligand ID: 3379

Compound class: Synthetic organic
Comment: The structure of butaprost shown on this ligand entry is the same as that of the INN-assigned structure. A second form of the ligand, butaprost (free acid form) is often used experimentally and is also listed on our website. Representations of butaprost on other databases and in the literature may show the free acid form.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 83.83
Molecular weight 408.29
XLogP 4.07
No. Lipinski's rules broken 1
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Isomeric SMILES CCCC1(CCC1)[C@@H](C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC)O
InChI InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19-,21-,22-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-en-1-yl]-5-oxocyclopentyl]heptanoate
International Nonproprietary Names Click here for help
INN number INN
5927 butaprost
Database Links Click here for help
CAS Registry No. 69648-38-0 (source: Scifinder)
ChEMBL Ligand CHEMBL271896
GtoPdb PubChem SID 135650037
PubChem CID 5311035
Search Google for chemical match using the InChIKey XRISENIKJUKIHD-LHQZMKCDSA-N
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UniChem Compound Search for chemical match using the InChIKey XRISENIKJUKIHD-LHQZMKCDSA-N
UniChem Connectivity Search for chemical match using the InChIKey XRISENIKJUKIHD-LHQZMKCDSA-N